SrMg6Nb

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016321 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

SrMg6Nb

MP-ID

mp-1016321

Elements

Sites

Density

2.7530

g/cm³

Volume

393.70

Å³

Cell a

5.1874

Cell b

6.6966

Cell c

11.3333

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.37	5.7654	51.9	(0,1,1)
15.64	5.6667	3.9	(0,0,2)
23.06	3.8563	19.4	(1,1,1)
23.25	3.8263	26.5	(1,0,2)
26.62	3.3483	10.9	(0,2,0)
27.10	3.2903	2.0	(0,1,3)
31.02	2.8827	15.1	(0,2,2)
31.58	2.8333	18.3	(0,0,4)
32.22	2.7785	22.7	(1,1,3)
34.58	2.5937	33.7	(2,0,0)
35.63	2.5198	100.0	(1,2,2)
36.12	2.4866	32.9	(1,0,4)
38.04	2.3654	10.9	(2,1,1)
41.22	2.1901	4.2	(0,3,1)
41.76	2.1629	4.4	(0,2,4)
42.09	2.1470	6.4	(0,1,5)
44.17	2.0505	5.4	(2,2,0)
44.93	2.0177	4.0	(1,3,1)
45.43	1.9963	4.2	(1,2,4)
47.13	1.9281	9.1	(2,2,2)
47.53	1.9132	11.3	(2,0,4)
48.18	1.8889	1.7	(0,0,6)
50.65	1.8021	7.6	(1,3,3)
51.49	1.7749	1.2	(1,0,6)

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Energy Properties

Formation Energy/atom

0.29942

eV/atom

Energy/atom

-2.39765

eV/atom

Energy above Hull

0.3284

eV/atom

Uncorrected Energy

-2.3977

eV/atom

Volume/atom

24.61

Å³

c/a Ratio

2.1848

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8580

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004720

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

5.1083

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.960%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1632

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.398

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacfvqe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016321

Reference Citation

The crystal structure and related material properties of SrMg6Nb were obtained from the Materials Project database (MP-ID: mp-1016321, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_SrMg6Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18743400
_cell_length_b   6.69662500
_cell_length_c   11.33330400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg6Nb
_chemical_formula_sum   'Sr2 Mg12 Nb2'
_cell_volume   393.69971673
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Sr  Sr0  1  0.00000000  0.50000000  0.34219600  1.0
  Sr  Sr1  1  0.00000000  0.00000000  0.84219600  1.0
  Mg  Mg2  1  0.00000000  0.27441900  0.08996500  1.0
  Mg  Mg3  1  0.00000000  0.72558100  0.08996500  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.83044400  1.0
  Mg  Mg5  1  0.50000000  0.26903200  0.91927400  1.0
  Mg  Mg6  1  0.50000000  0.73096800  0.91927400  1.0
  Mg  Mg7  1  0.50000000  0.50000000  0.65787000  1.0
  Mg  Mg8  1  0.00000000  0.77441900  0.58996500  1.0
  Mg  Mg9  1  0.00000000  0.22558100  0.58996500  1.0
  Mg  Mg10  1  0.00000000  0.00000000  0.33044400  1.0
  Mg  Mg11  1  0.50000000  0.76903200  0.41927400  1.0
  Mg  Mg12  1  0.50000000  0.23096800  0.41927400  1.0
  Mg  Mg13  1  0.50000000  0.00000000  0.15787000  1.0
  Nb  Nb14  1  0.50000000  0.50000000  0.15101200  1.0
  Nb  Nb15  1  0.50000000  0.00000000  0.65101200  1.0

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